benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H17NO2 — CID 15326864

IUPACbenzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-9H,10-13H2
InChIKeyUFUSTTVVZDLFPQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.38
Rot. Bonds2

About benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 15326864) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID15326864
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namebenzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-9H,10-13H2
InChIKeyUFUSTTVVZDLFPQ-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 15326864) is benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UFUSTTVVZDLFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-9H,10-13H2.
What are the key properties of benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15326864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).